[(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane

C32H55BrO2Si2 — CID 90992492

About [(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane

[(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 90992492) has the molecular formula C32H55BrO2Si2 and a molecular weight of 607.87 g/mol. Its IUPAC name is [(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 90992492
• Molecular Formula: C32H55BrO2Si2
• Molecular Weight: 607.87 g/mol
• Exact Mass: 606.29
• IUPAC Name: [(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)OC1CC2=CC=C3[C@@H]4CC=C(CBr)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C32H55BrO2Si2/c1-29(2,3)36(9,10)34-24-19-22-13-15-25-26-16-14-23(21-33)31(26,7)18-17-27(25)32(22,8)28(20-24)35-37(11,12)30(4,5)6/h13-15,24,26-28H,16-21H2,1-12H3/t24?,26-,27-,28?,31+,32-/m0/s1
• InChIKey: WZAFWUQZYRXOGP-URWLRULWSA-N
• XLogP: 10.19
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.87
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane (CID 90992492) is [(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC1CC2=CC=C3[C@@H]4CC=C(CBr)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of [(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is WZAFWUQZYRXOGP-URWLRULWSA-N. The full InChI is InChI=1S/C32H55BrO2Si2/c1-29(2,3)36(9,10)34-24-19-22-13-15-25-26-16-14-23(21-33)31(26,7)18-17-27(25)32(22,8)28(20-24)35-37(11,12)30(4,5)6/h13-15,24,26-28H,16-21H2,1-12H3/t24?,26-,27-,28?,31+,32-/m0/s1.

What are the key properties of [(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?

[(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 607.87 g/mol, XLogP of 10.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,10R,13S,14S)-17-(bromomethyl)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 90992492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).